N-(3-imidazol-1-ylpropyl)-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6-azaspiro[2.5]octane-2-carboxamide

C24H36N4O — CID 126463355

IUPACN-(3-imidazol-1-ylpropyl)-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESC=C(C)[C@@H]1CC=C(CN2CCC3(CC2)CC3C(=O)NCCCn2ccnc2)CC1
InChIInChI=1S/C24H36N4O/c1-19(2)21-6-4-20(5-7-21)17-27-13-8-24(9-14-27)16-22(24)23(29)26-10-3-12-28-15-11-25-18-28/h4,11,15,18,21-22H,1,3,5-10,12-14,16-17H2,2H3,(H,26,29)/t21-,22?/m1/s1
InChIKeyHRGZRMLMTREWHM-ZMFCMNQTSA-N
MW396.58 g/mol
LogP3.79
Rot. Bonds8

About N-(3-imidazol-1-ylpropyl)-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6-azaspiro[2.5]octane-2-carboxamide

N-(3-imidazol-1-ylpropyl)-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 126463355) has the molecular formula C24H36N4O and a molecular weight of 396.58 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID126463355
Molecular FormulaC24H36N4O
Molecular Weight396.58 g/mol
Exact Mass396.29
IUPAC NameN-(3-imidazol-1-ylpropyl)-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESC=C(C)[C@@H]1CC=C(CN2CCC3(CC2)CC3C(=O)NCCCn2ccnc2)CC1
InChIInChI=1S/C24H36N4O/c1-19(2)21-6-4-20(5-7-21)17-27-13-8-24(9-14-27)16-22(24)23(29)26-10-3-12-28-15-11-25-18-28/h4,11,15,18,21-22H,1,3,5-10,12-14,16-17H2,2H3,(H,26,29)/t21-,22?/m1/s1
InChIKeyHRGZRMLMTREWHM-ZMFCMNQTSA-N
XLogP3.79
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 126463355) is N-(3-imidazol-1-ylpropyl)-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6-azaspiro[2.5]octane-2-carboxamide is C=C(C)[C@@H]1CC=C(CN2CCC3(CC2)CC3C(=O)NCCCn2ccnc2)CC1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is HRGZRMLMTREWHM-ZMFCMNQTSA-N. The full InChI is InChI=1S/C24H36N4O/c1-19(2)21-6-4-20(5-7-21)17-27-13-8-24(9-14-27)16-22(24)23(29)26-10-3-12-28-15-11-25-18-28/h4,11,15,18,21-22H,1,3,5-10,12-14,16-17H2,2H3,(H,26,29)/t21-,22?/m1/s1.
What are the key properties of N-(3-imidazol-1-ylpropyl)-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6-azaspiro[2.5]octane-2-carboxamide?
N-(3-imidazol-1-ylpropyl)-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 396.58 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 126463355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).